| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)CNS(=O)(=O)c2ccc(s2)C[NH3+])Br |
| Molar mass | 360.96801 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.97153 |
| Number of basis functions | 336 |
| Zero Point Vibrational Energy | 0.274547 |
| InChI | InChI=1/C12H14BrN2O2S2/c13-11-4-2-1-3-9(11)8-15-19(16,17)12-6-5-10(7-14)18-12/h1-6,15H,7-8H2,14H3 |
| Number of occupied orbitals | 91 |
| Energy at 0K | -4085.504345 |
| Input SMILES | [NH3+]Cc1ccc(s1)S(=O)(=O)NCc1ccccc1Br |
| Number of orbitals | 336 |
| Number of virtual orbitals | 245 |
| Standard InChI | InChI=1S/C12H14BrN2O2S2/c13-11-4-2-1-3-9(11)8-15-19(16,17)12-6-5-10(7-14)18-12/h1-6,15H,7-8H2,14H3 |
| Total Energy | -4085.486379 |
| Entropy | 2.339326D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4085.485435 |
| Standard InChI Key | InChIKey=JYAPOLLPJCKOMQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | [NH3]Cc1sc(cc1)[S](=O)(=O)NC[C]2[CH][CH][CH][CH][C]2Br |
| SMILES | [NH3]CC1=[CH][CH]=C(S1)S(=O)(=O)NC[C]1[CH][CH][CH][CH][C]1Br |
| Gibbs energy | -4085.555182 |
| Thermal correction to Energy | 0.292513 |
| Thermal correction to Enthalpy | 0.293457 |
| Thermal correction to Gibbs energy | 0.22371 |
